N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine

C13H20BrFN2O — CID 114019833

IUPACN'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
SMILESCOCCNCCCNCc1cccc(Br)c1F
InChIInChI=1S/C13H20BrFN2O/c1-18-9-8-16-6-3-7-17-10-11-4-2-5-12(14)13(11)15/h2,4-5,16-17H,3,6-10H2,1H3
InChIKeyNWXYQKSBSANPNM-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.30
Rot. Bonds9

About N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine

N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine (PubChem CID 114019833) has the molecular formula C13H20BrFN2O and a molecular weight of 319.22 g/mol. Its IUPAC name is N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
PubChem CID114019833
Molecular FormulaC13H20BrFN2O
Molecular Weight319.22 g/mol
Exact Mass318.07
IUPAC NameN'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
SMILESCOCCNCCCNCc1cccc(Br)c1F
InChIInChI=1S/C13H20BrFN2O/c1-18-9-8-16-6-3-7-17-10-11-4-2-5-12(14)13(11)15/h2,4-5,16-17H,3,6-10H2,1H3
InChIKeyNWXYQKSBSANPNM-UHFFFAOYSA-N
XLogP2.30
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410575
N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 107951105
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
N-[(2,3-difluorophenyl)methyl]-3-methoxypropan-1-amine
CID 43234451
3-(2-bromophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 62603094
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
3-(2,6-dibromophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599508
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
N-[(2,3-difluoro-4-methylphenyl)methyl]-2-methoxyethanamine
CID 107513371
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine (CID 114019833) is N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine is COCCNCCCNCc1cccc(Br)c1F.
What is the InChIKey of N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The InChIKey is NWXYQKSBSANPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O/c1-18-9-8-16-6-3-7-17-10-11-4-2-5-12(14)13(11)15/h2,4-5,16-17H,3,6-10H2,1H3.
What are the key properties of N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine has a molecular weight of 319.22 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine is sourced from PubChem (CID 114019833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).